Functionality to mark recommended functional pairings
Johannes Voss queried via email
BTW, is there a way to tell by means of xc-info or elsewhere in the documention of libxc, which exchange and correlation functionals typically go together? For MGGA_X_MCML, e.g., that would be GGA_C_REGTPSS (we mention libxc’s GGA_C_REGTPSS as a place to find the implementation of this PBE correlation modification in the SI of our paper.
This is indeed a good question, as forcing everyone to dig out the original literature to figure out the correct pairings is stupid.
Since we are anyway breaking the API for 6.0.0, I suggest we add a new field to xc_func_info
that contains the ID for a suggested pairing.